日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

OpenMolcas网站:一种社区驱动的计算化学发展方法

Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J Patrick; Lindh, Roland

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

用于铬(IV)分子量子比特的多组态对密度泛函理论

Sauza-de la Vega, Arturo; Pandharkar, Riddhish; Stroscio, Gautam D; Sarkar, Arup; Truhlar, Donald G; Gagliardi, Laura

Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

强关联体系的电子结构:多组态对密度泛函理论和多组态非经典能量泛函理论的最新进展

Zhou, Chen; Hermes, Matthew R; Wu, Dihua; Bao, Jie J; Pandharkar, Riddhish; King, Daniel S; Zhang, Dayou; Scott, Thais R; Lykhin, Aleksandr O; Gagliardi, Laura; Truhlar, Donald G

Localized Quantum Chemistry on Quantum Computers

量子计算机上的局域量子化学

Otten, Matthew; Hermes, Matthew R; Pandharkar, Riddhish; Alexeev, Yuri; Gray, Stephen K; Gagliardi, Laura

Correction for Pandharkar et al., "Studies on the Antileishmanial Mechanism of Action of the Arylimidamide DB766: Azole Interactions and Role of CYP5122A1"

对 Pandharkar 等人的论文“关于芳基咪唑类药物 DB766 的抗利什曼原虫作用机制的研究:唑类相互作用和 CYP5122A1 的作用”的更正

Pandharkar, Trupti; Zhu, Xiaohua; Mathur, Radhika; Jiang, Jinmai; Schmittgen, Thomas D; Shaha, Chandrima; Werbovetz, Karl A

Synthesis and pharmacological evaluation of mono-arylimidamides as antileishmanial agents

单芳基酰亚胺类化合物的合成及其作为抗利什曼原虫药物的药理学评价

Zhu, Xiaohua; Farahat, Abdelbasset A; Mattamana, Meena; Joice, April; Pandharkar, Trupti; Holt, Elizabeth; Banerjee, Moloy; Gragg, Jamie L; Hu, Laixing; Kumar, Arvind; Yang, Sihyung; Wang, Michael Zhuo; Boykin, David W; Werbovetz, Karl A

A molecular mechanism of artemisinin resistance in Plasmodium falciparum malaria

恶性疟原虫疟疾青蒿素抗性的分子机制

Alassane Mbengue, Souvik Bhattacharjee, Trupti Pandharkar, Haining Liu, Guillermina Estiu, Robert V Stahelin, Shahir S Rizk, Dieudonne L Njimoh, Yana Ryan, Kesinee Chotivanich, Chea Nguon, Mehdi Ghorbal, Jose-Juan Lopez-Rubio, Michael Pfrender, Scott Emrich, Narla Mohandas, Arjen M Dondorp, Olaf Wie

Studies on the antileishmanial mechanism of action of the arylimidamide DB766: azole interactions and role of CYP5122A1

芳基咪唑类药物DB766抗利什曼原虫作用机制的研究:唑类药物相互作用及CYP5122A1的作用

Pandharkar, Trupti; Zhu, Xiaohua; Mathur, Radhika; Jiang, Jinmai; Schmittgen, Thomas D; Shaha, Chandrima; Werbovetz, Karl A